NP-MRD: Showing NP-Card for 3-(3,4-dihydroxyphenyl) propyl senecioate 3-O-beta-glucopyranoside (NP0044128)

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Record Information

Version

1.0

Created at

2021-11-12 23:51:34 UTC

Updated at

2021-11-26 17:45:44 UTC

NP-MRD ID

NP0044128

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-(3,4-dihydroxyphenyl) propyl senecioate 3-O-beta-glucopyranoside

Description

It was first documented in 2019 (PMID: 30634079).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652311132100512D          

 29 30  0  0  1  0            999 V2000
   -2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0013    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  1  0  0  0
  1 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 20 25  2  0  0  0  0
 15 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 13 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END

     RDKit          3D

 57 58  0  0  0  0  0  0  0  0999 V2000
    6.8169   -0.5531   -1.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2832   -1.1125   -0.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3337   -2.1627   -0.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7968   -0.7090    0.7529 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7749    0.3090    0.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3292    0.6721    1.9464 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2601    0.9058   -0.3118 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2719    1.8921   -0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0025    1.3536    0.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5306    0.1382   -0.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2761   -0.3350    0.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3004   -1.2684    1.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1124   -1.6742    1.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1109   -1.1498    1.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2681   -1.5898    1.8967 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6133    0.2647    0.0227 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3868   -0.1571   -1.0631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7045   -0.3414   -0.7470 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5165   -0.9037   -1.8882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8419   -1.0814   -1.5502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3573    0.8809   -0.1497 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6426    0.6521    0.2725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5426    1.3237    1.0541 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1210    2.4401    1.6474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1476    1.6140    0.5410 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3120    2.1455    1.4910 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0774    0.1531   -0.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281   -0.7334   -1.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9867    0.5274   -1.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3689   -1.0431   -2.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4474   -2.5781   -1.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3318   -1.7689   -0.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0613   -3.0041    0.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1695   -1.1494    1.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0500    2.1398   -1.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5928    2.8096    0.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904    2.1234    0.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1555    1.0429    1.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3662    0.4106   -1.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2801   -0.6705   -0.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2559   -1.6660    1.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0985   -2.4071    2.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2508   -2.2684    2.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8382   -0.4511    0.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7373   -1.1285    0.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1320   -1.8837   -2.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4941   -0.2368   -2.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4691   -0.6125   -2.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3599    1.7280   -0.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6898    0.2426    1.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5096    0.4520    1.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1951    3.1422    0.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2487    2.2480   -0.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3757    2.0154    1.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0648    0.8852   -1.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 17 16  1  0
 16 29  2  0
 29 11  1  0
 11 10  1  0
 10  9  1  0
  9  8  1  0
  8  7  1  0
  7  5  1  0
  5  4  1  0
  4  2  2  3
  2  1  1  0
  2  3  1  0
  5  6  2  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 27 18  1  0
 14 16  1  0
 18 46  1  1
 20 47  1  1
 21 48  1  0
 21 49  1  0
 22 50  1  0
 23 51  1  6
 24 52  1  0
 25 53  1  1
 26 54  1  0
 27 55  1  6
 28 56  1  0
 29 57  1  0
 10 41  1  0
 10 42  1  0
  9 39  1  0
  9 40  1  0
  8 37  1  0
  8 38  1  0
  4 36  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
 12 43  1  0
 13 44  1  0
 15 45  1  0
M  END


  Mrv1652311132100512D          

 29 30  0  0  1  0            999 V2000
   -2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0013    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  1  0  0  0
  1 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 20 25  2  0  0  0  0
 15 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 13 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0044128

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CC(=O)OCCCC1=CC=C(O)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O9/c1-11(2)8-16(23)27-7-3-4-12-5-6-13(22)14(9-12)28-20-19(26)18(25)17(24)15(10-21)29-20/h5-6,8-9,15,17-22,24-26H,3-4,7,10H2,1-2H3/t15-,17-,18+,19-,20-/m1/s1

> <INCHI_KEY>
RMRBAJMIZWIONA-XIKSMUEASA-N

> <FORMULA>
C20H28O9

> <MOLECULAR_WEIGHT>
412.435

> <EXACT_MASS>
412.173332482

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
42.73432070944959

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)propyl 3-methylbut-2-enoate

> <ALOGPS_LOGP>
0.23

> <JCHEM_LOGP>
1.124675199

> <ALOGPS_LOGS>
-2.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.201707362898928

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.788592771743726

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923549076342

> <JCHEM_POLAR_SURFACE_AREA>
145.91

> <JCHEM_REFRACTIVITY>
102.09079999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(4-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)propyl 3-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 13-NOV-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-NOV-21         0                                  
HETATM    1  O   UNK     0      -4.001   6.930   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -5.335   7.700   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -6.668   6.930   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -8.002   7.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.336   6.930   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0     -10.669   7.700   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -8.002   9.240   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -9.336  10.010   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -6.668  10.010   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -6.668  11.550   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -4.001  10.010   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -4.001   5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.000   3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.667   3.080   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.002   3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668   0.770   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.001   0.770   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.335   3.080   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -6.668   5.390   0.000  0.00  0.00           O+0
CONECT    1    2   13                                                       
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    4    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9    2   12                                                  
CONECT   12   11                                                            
CONECT   13    1   14   28                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   26                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   20                                                            
CONECT   26   15   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   13   29                                                  
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   60    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₈O₉

Average Mass

412.4350 Da

Monoisotopic Mass

412.17333 Da

IUPAC Name

3-(4-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)propyl 3-methylbut-2-enoate

Traditional Name

3-(4-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)propyl 3-methylbut-2-enoate

CAS Registry Number

Not Available

SMILES

CC(C)=CC(=O)OCCCC1=CC=C(O)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C1

InChI Identifier

InChI=1S/C20H28O9/c1-11(2)8-16(23)27-7-3-4-12-5-6-13(22)14(9-12)28-20-19(26)18(25)17(24)15(10-21)29-20/h5-6,8-9,15,17-22,24-26H,3-4,7,10H2,1-2H3/t15-,17-,18+,19-,20-/m1/s1

InChI Key

RMRBAJMIZWIONA-XIKSMUEASA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Stizolophus balsamita

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.23	ALOGPS
logP	1.12	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	9.79	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	145.91 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	102.09 m³·mol⁻¹	ChemAxon
Polarizability	42.73 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Nawrot J, Budzianowski J, Nowak G: Phytochemical profiles of the leaves of Stizolophus balsamita and Psephellus sibiricus and their chemotaxonomic implications. Phytochemistry. 2019 Mar;159:172-178. doi: 10.1016/j.phytochem.2018.12.022. Epub 2019 Jan 9. [PubMed:30634079 ]

Showing NP-Card for 3-(3,4-dihydroxyphenyl) propyl senecioate 3-O-beta-glucopyranoside (NP0044128)

MOL for NP0044128 (3-(3,4-dihydroxyphenyl) propyl senecioate 3-O-beta-glucopyranoside)

3D MOL for NP0044128 (3-(3,4-dihydroxyphenyl) propyl senecioate 3-O-beta-glucopyranoside)

3D SDF for NP0044128 (3-(3,4-dihydroxyphenyl) propyl senecioate 3-O-beta-glucopyranoside)

3D-SDF for NP0044128 (3-(3,4-dihydroxyphenyl) propyl senecioate 3-O-beta-glucopyranoside)

PDB for NP0044128 (3-(3,4-dihydroxyphenyl) propyl senecioate 3-O-beta-glucopyranoside)

3D PDB for NP0044128 (3-(3,4-dihydroxyphenyl) propyl senecioate 3-O-beta-glucopyranoside)

SMILES for NP0044128 (3-(3,4-dihydroxyphenyl) propyl senecioate 3-O-beta-glucopyranoside)

INCHI for NP0044128 (3-(3,4-dihydroxyphenyl) propyl senecioate 3-O-beta-glucopyranoside)

Structure for NP0044128 (3-(3,4-dihydroxyphenyl) propyl senecioate 3-O-beta-glucopyranoside)

3D Structure for NP0044128 (3-(3,4-dihydroxyphenyl) propyl senecioate 3-O-beta-glucopyranoside)